3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-[2-(trifluoromethyl)phenyl]urea

• ChemBase编号: 516218
• 分子式: C19H24F3N3O2
• 平均质量: 383.4079696
• 单一同位素质量: 383.18206168
• SMILES: N1(C(=O)CC(C1)CN(C(=O)Nc1c(C(F)(F)F)cccc1)C)C1CCCC1
• Canonical SMILES: O=C(N(CC1CC(=O)N(C1)C1CCCC1)C)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O2/c1-24(11-13-10-17(26)25(12-13)14-6-2-3-7-14)18(27)23-16-9-5-4-8-15(16)19(20,21)22/h4-5,8-9,13-14H,2-3,6-7,10-12H2,1H3,(H,23,27)
• InChIKey: YEYHPPGANVLMFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-[2-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-[2-(trifluoromethyl)phenyl]urea
• 别名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-N'-[2-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.170979
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6898077
• LogD (pH = 7.4): 2.689801
• Log P: 2.689808
• 摩尔折射率: 96.9728 cm^3
• 极化性: 35.633083 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.62
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5